MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00057121

Type: Neutral
Formula: C₁₀H₉FO₂

SMILES:

Fc1cc2c(OC(CC2=O)C)cc1

InChI:

InChI=1/C10H9FO2/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-3,5-6H,4H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4602 kcal/mol

Physical Properties
Molecular Weight: 180.178 g/mol	logS: -2.39312	SlogP: 2.1794	Reactive groups: 0

Topological Properties
Globularity: 0.0446257	Sterimol/B1: 2.89575	Sterimol/B2: 2.90409	Sterimol/B3: 3.28323
Sterimol/B4: 5.43517	Sterimol/L: 11.3811

Surface and Volume Properties
Accessible surface: 352.142	Positive charged surface: 198.474	Negative charged surface: 153.668	Volume: 164
Hydrophobic surface: 282.076	Hydrophilic surface: 70.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.